1,4-diphenylbuta-1,3-dienoxybenzene;titanium

C22H18OTi — CID 87497122

IUPAC1,4-diphenylbuta-1,3-dienoxybenzene;titanium
SMILESC(=Cc1ccccc1)C=C(Oc1ccccc1)c1ccccc1.[Ti]
InChIInChI=1S/C22H18O.Ti/c1-4-11-19(12-5-1)13-10-18-22(20-14-6-2-7-15-20)23-21-16-8-3-9-17-21;/h1-18H;
InChIKeyQOPNMMMOTOYRSN-UHFFFAOYSA-N
MW346.25 g/mol
LogP5.82
Rot. Bonds5

About 1,4-diphenylbuta-1,3-dienoxybenzene;titanium

1,4-diphenylbuta-1,3-dienoxybenzene;titanium (PubChem CID 87497122) has the molecular formula C22H18OTi and a molecular weight of 346.25 g/mol. Its IUPAC name is 1,4-diphenylbuta-1,3-dienoxybenzene;titanium.

Molecular Properties

Compound Name1,4-diphenylbuta-1,3-dienoxybenzene;titanium
PubChem CID87497122
Molecular FormulaC22H18OTi
Molecular Weight346.25 g/mol
Exact Mass346.08
IUPAC Name1,4-diphenylbuta-1,3-dienoxybenzene;titanium
SMILESC(=Cc1ccccc1)C=C(Oc1ccccc1)c1ccccc1.[Ti]
InChIInChI=1S/C22H18O.Ti/c1-4-11-19(12-5-1)13-10-18-22(20-14-6-2-7-15-20)23-21-16-8-3-9-17-21;/h1-18H;
InChIKeyQOPNMMMOTOYRSN-UHFFFAOYSA-N
XLogP5.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.25
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

CID 173068011
CID 173068011
(1-butoxy-4-phenylbuta-1,3-dienyl)benzene
CID 90913634
[(1E,3E)-1-butoxy-4-phenylbuta-1,3-dienyl]benzene
CID 87886241
1-(4,4-diphenylbuta-1,3-dienyl)-4-(4-phenylbuta-1,3-dienyl)benzene
CID 173138979
(Z)-3-phenoxy-1,3-diphenylprop-2-en-1-one
CID 13085906
[(1E,3E)-4-phenylhexa-1,3,5-trienyl]benzene
CID 14747138
[(1Z,3E)-4-phenylhexa-1,3,5-trienyl]benzene
CID 145204139
(E)-3-phenoxy-3-phenylprop-2-enenitrile
CID 66560639
(2Z,4E)-2,5-diphenylpenta-2,4-dienoic acid
CID 6108389
2,5-diphenylpenta-2,4-dienal
CID 173316530
4-methylpenta-1,3-dienylbenzene
CID 3614395
1-chloro-4-phenylbuta-1,3-dien-1-ol
CID 88848274

Frequently Asked Questions

What is the IUPAC name of 1,4-diphenylbuta-1,3-dienoxybenzene;titanium?
The IUPAC name of 1,4-diphenylbuta-1,3-dienoxybenzene;titanium (CID 87497122) is 1,4-diphenylbuta-1,3-dienoxybenzene;titanium.
What is the SMILES notation for 1,4-diphenylbuta-1,3-dienoxybenzene;titanium?
The canonical SMILES for 1,4-diphenylbuta-1,3-dienoxybenzene;titanium is C(=Cc1ccccc1)C=C(Oc1ccccc1)c1ccccc1.[Ti].
What is the InChIKey of 1,4-diphenylbuta-1,3-dienoxybenzene;titanium?
The InChIKey is QOPNMMMOTOYRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O.Ti/c1-4-11-19(12-5-1)13-10-18-22(20-14-6-2-7-15-20)23-21-16-8-3-9-17-21;/h1-18H;.
What are the key properties of 1,4-diphenylbuta-1,3-dienoxybenzene;titanium?
1,4-diphenylbuta-1,3-dienoxybenzene;titanium has a molecular weight of 346.25 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diphenylbuta-1,3-dienoxybenzene;titanium is sourced from PubChem (CID 87497122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).